3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide

C19H30N4O3 — CID 111268781

IUPAC3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H30N4O3/c1-5-8-21-18(24)6-9-22-19(20-2)23-10-7-14-11-16(25-3)17(26-4)12-15(14)13-23/h11-12H,5-10,13H2,1-4H3,(H,20,22)(H,21,24)
InChIKeyCBLGFLRRZFKDNG-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.55
Rot. Bonds7

About 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide

3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide (PubChem CID 111268781) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide
PubChem CID111268781
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H30N4O3/c1-5-8-21-18(24)6-9-22-19(20-2)23-10-7-14-11-16(25-3)17(26-4)12-15(14)13-23/h11-12H,5-10,13H2,1-4H3,(H,20,22)(H,21,24)
InChIKeyCBLGFLRRZFKDNG-UHFFFAOYSA-N
XLogP1.55
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 111269083
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
CID 111269623
6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268823
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111269512
6,7-dimethoxy-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269635
N-(4-ethoxybutyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269048
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109452939
6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269395

Frequently Asked Questions

What is the IUPAC name of 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide (CID 111268781) is 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide?
The InChIKey is CBLGFLRRZFKDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-5-8-21-18(24)6-9-22-19(20-2)23-10-7-14-11-16(25-3)17(26-4)12-15(14)13-23/h11-12H,5-10,13H2,1-4H3,(H,20,22)(H,21,24).
What are the key properties of 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide?
3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide has a molecular weight of 362.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111268781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).